Crystallography Open Database

Information card for entry 2237577

Preview

Coordinates	2237577.cif
Structure factors	2237577.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(Butane-1,2,3,4-tetraol-κ^3^<i>O</i>^1^,<i>O</i>^2^,<i>O</i>^3^)(ethanol-κ<i>O</i>)tris(nitrato-κ^2^<i>O</i>,<i>O</i>')holmium(III)
Formula	C6 H16 Ho N3 O14
Calculated formula	C6 H16 Ho N3 O14
SMILES	[Ho]12345([OH]C[C@@H]([OH]1)[C@@H]([OH]2)CO)([OH]CC)([O]=N(O3)=O)([O]=N(=O)[O]4)[O]=N(=O)O5.[Ho]12345([OH]C[C@H]([OH]1)[C@H]([OH]2)CO)([OH]CC)([O]=N(O3)=O)([O]=N(=O)[O]4)[O]=N(=O)O5
Title of publication	(Butane-1,2,3,4-tetraol-κ^3^<i>O</i>^1^,<i>O</i>^2^,<i>O</i>^3^)(ethanol-κ<i>O</i>)tris(nitrato-κ^2^<i>O</i>,<i>O</i>')holmium(III)
Authors of publication	Hua, Xiao-Hui; Xue, Jun-Hui; Yang, Li-Min; Xu, Yi-Zhuang; Wu, Jin-Guang
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	m162 - m163
a	7.7501 ± 0.0016 Å
b	12.783 ± 0.003 Å
c	15.164 ± 0.003 Å
α	90°
β	100.35 ± 0.03°
γ	90°
Cell volume	1477.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237577.cif 2237577.hkl
181297	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75.	2237577.cif 2237577.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237577.cif 2237577.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237577.cif 2237577.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237577.cif 2237577.hkl
78882	2013-04-02	cif/ Adding structures of 2237577 via cif-deposit CGI script.	2237577.cif