Crystallography Open Database

Information card for entry 4129740

Preview

Coordinates	4129740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H70 Cl0.15 N2 O P2.55 V
Calculated formula	C46 H70 Cl0.15 N2 O P2.55 V
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	13.1916 ± 0.001 Å
b	17.3669 ± 0.0013 Å
c	19.9287 ± 0.0016 Å
α	90°
β	90.145 ± 0.003°
γ	90°
Cell volume	4565.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.0966
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
240406 (current)	2019-11-25	cif/ Adding structures of 4129740 via cif-deposit CGI script.	4129740.cif