Crystallography Open Database

Information card for entry 4330517

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Structure parameters

Formula	C20 H26 N4 O14 P2 V2
Calculated formula	C20 H26 N4 O14 P2 V2
SMILES	c1cccc2c3cccc[n]3[V]3([n]12)(=O)(OP1(=O)O[V]2([n]4ccccc4c4cccc[n]24)(=O)(OP(=O)(O3)O1)[OH2])[OH2].O.O.O
Title of publication	Pyro without Fire: Synthesis, Structure, and Reactivity of a Dimeric Vanadyl Pyrophosphate Coordination Complex
Authors of publication	Nadia Marino; Susan K. Hanson; Peter Müller; Robert P. Doyle
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10077 - 10079
a	11.0648 ± 0.0006 Å
b	12.3888 ± 0.0007 Å
c	20.0121 ± 0.0011 Å
α	90°
β	102.586 ± 0.003°
γ	90°
Cell volume	2677.3 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330517.cif
179408	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05.	4330517.cif
79788	2013-04-05	cif/ Adding structures of 4330517 via cif-deposit CGI script.	4330517.cif