Crystallography Open Database

Information card for entry 7004494

Preview

Coordinates	7004494.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C188 H418 N8 O98 V30
Calculated formula	C188 H418 N8 O98 V30
SMILES	[V]1234(=O)O[V]5678O[V]9%10%11(=O)O[V]%12%13%14(=O)O[V]%15%16%17%18O[V]%19%20(=O)(O1)O[V]1%21(=O)(O2)[O]5[V](=O)(O9)(O%12)([O]%151)[O]8%11%14%18[V]1(=O)([OH]6[V](=O)([OH]3)([O]%161)(O%19)[O]47%17%20%21)([OH]%10)O%13.[V]1234(=O)O[V]5678O[V]9%10%11(=O)O[V]%12%13%14(=O)O[V]%15%16%17%18O[V]%19%20(=O)(O1)O[V]1%21(=O)(O2)[O]5[V](=O)(O9)(O%12)([O]%151)[O]8%11%14%18[V]1(=O)([OH]6[V](=O)([OH]3)([O]%161)(O%19)[O]47%17%20%21)([OH]%10)O%13.[V]1234(=O)O[V]5678O[V]9%10%11(=O)O[V]%12%13%14(=O)O[V]%15%16%17%18O[V]%19%20(=O)(O1)O[V]1%21(=O)(O2)[O]5[V](=O)(O9)([OH]%12)([OH]%151)[O]8%11%14%18[V]1(=O)([OH]6[V](=O)([OH]3)([O]%161)(O%19)[O]47%17%20%21)(O%10)O%13.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.[N+](CCCCC)(CCCCC)(CCCCC)CCCCC.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
Title of publication	Guest driven rearrangements of protonation and hydrogen bonding in decavanadate anions as their tetraalkylammonium salts
Authors of publication	Nakamura, Setsuko; Ozeki, Tomoji
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	44
Pages of publication	6135 - 6140
a	15.8999 ± 0.0001 Å
b	17.3149 ± 0.0002 Å
c	26.1575 ± 0.0004 Å
α	85.521 ± 0.001°
β	80.974 ± 0.001°
γ	66.321 ± 0.001°
Cell volume	6512.45 ± 0.14 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7004494.cif
179748	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/44.	7004494.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004494.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004494.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004494.cif