Crystallography Open Database

Information card for entry 1515006

Preview

Coordinates	1515006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H102 Nb2 O6 P4
Calculated formula	C72 H102 Nb2 O6 P4.004
SMILES	[Nb]123([P]45[Nb]67([P]14[P]26[P]357)(Oc1c(C(C)C)cccc1C(C)C)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis of a diniobium tetraphosphorus complex by a 2(3−1) process
Authors of publication	Velian, Alexandra; Cummins, Christopher C.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1003
a	18.9443 ± 0.0009 Å
b	21.565 ± 0.0011 Å
c	17.9908 ± 0.0009 Å
α	90°
β	99.909 ± 0.003°
γ	90°
Cell volume	7240.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0444
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515006.cif
110838	2014-04-20	cif/ Adding structures of 1515006 via cif-deposit CGI script.	1515006.cif