Crystallography Open Database

Information card for entry 4334452

Preview

Structure parameters

Formula	C43 H58 B Cu F4 N O0.5 P3
Calculated formula	C43 H58 B Cu F4 N O0.5 P3
Title of publication	Synthetic, Structural, NMR, and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine and Its Chalcogenides and Transition-Metal Complexes
Authors of publication	Matthew J. Ray; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Alexandra M. Z. Slawin; Michael Bühl; Tomas Lebl; Petr Kilian
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4346 - 4359
a	29.995 ± 0.014 Å
b	12.361 ± 0.006 Å
c	22.309 ± 0.011 Å
α	90°
β	92.409 ± 0.007°
γ	90°
Cell volume	8264 ± 7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.4874
Goodness-of-fit parameter for all reflections included in the refinement	1.84
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	4334452.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334452.cif
100279	2014-02-04	cif/ Adding structures of 4334452 via cif-deposit CGI script.	4334452.cif