Crystallography Open Database

Information card for entry 4129739

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Structure parameters

Formula	C90 H120 N6 O P3 V2
Calculated formula	C90 H120 N6 O P3 V2
SMILES	[V]123([P]45[V]67([P]14[P]256)(N(C(=CC(=[N]7c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(c1ccc(cc1)C)c1ccc(cc1)C)([N](=C(C=C(N3c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(c1ccc(cc1)C)c1ccc(cc1)C.O(CC)CC
Title of publication	Cyclo-P₃ Complexes of Vanadium: Redox Properties and Origin of the ³¹P NMR Chemical Shift.
Authors of publication	Pinter, Balazs; Smith, Kyle T.; Kamitani, Masahiro; Zolnhofer, Eva M.; Tran, Ba L.; Fortier, Skye; Pink, Maren; Wu, Gang; Manor, Brian C.; Meyer, Karsten; Baik, Mu-Hyun; Mindiola, Daniel J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	48
Pages of publication	15247 - 15261
a	16.056 ± 0.002 Å
b	26.236 ± 0.004 Å
c	19.263 ± 0.003 Å
α	90°
β	90.609 ± 0.009°
γ	90°
Cell volume	8114 ± 2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129739.cif
240405	2019-11-25	cif/ Adding structures of 4129739 via cif-deposit CGI script.	4129739.cif