Crystallography Open Database

Information card for entry 4088268

Preview

Coordinates	4088268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H66 F24 N10 P4
Calculated formula	C64 H60 F12 N8 P2
SMILES	c1n(c2c([n+]1c1ccc(cc1)[C@H]1[C@H](c3ccc(n4c[n+](c5ccccc45)CC)cc3)[C@H](c3ccc([n+]4cn(c5c4cccc5)CC)cc3)[C@H]1c1ccc(n3c[n+](c4ccccc34)CC)cc1)cccc2)CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Photochemical Modification of Carbene-Based Metallacycles: A Facile Route to Polycarbene Complexes and Their Derivatives
Authors of publication	Wang, Chun-Xiang; Gao, Yang; Deng, Yu-Xin; Lin, Yue-Jian; Han, Ying-Feng; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	24
Pages of publication	5801
a	11.0245 ± 0.0004 Å
b	12.2969 ± 0.0006 Å
c	15.1731 ± 0.0006 Å
α	79.298 ± 0.004°
β	72.394 ± 0.003°
γ	65.183 ± 0.004°
Cell volume	1775.46 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2201
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237427 (current)	2019-11-24	cif/ Adding structures of 4088268 via cif-deposit CGI script.	4088268.cif