Crystallography Open Database

Information card for entry 4344428

Preview

Coordinates	4344428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.5 H52 Cl5 F6 N6 O2 Os P
Calculated formula	C63 H47 F6 N6 O2 Os P
SMILES	c1cccc2c3cccc4c5cccc[n]5[Os]56(c7c(c8cccc[n]58)cc(cc7c5cccc[n]65)c5ccc(cc5)c5ccc(cc5)c5ccc(cc5)N(c5ccc(cc5)OC)c5ccc(cc5)OC)([n]12)[n]34.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalated Osmium-Amine Electronic Communication through the p-Oligophenylene Wire.
Authors of publication	Shen, Jun-Jian; Shao, Jiang-Yang; Gong, Zhong-Liang; Zhong, Yu-Wu
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	22
Pages of publication	10776 - 10784
a	52.13 ± 0.018 Å
b	8.757 ± 0.002 Å
c	26.681 ± 0.009 Å
α	90°
β	93.943 ± 0.004°
γ	90°
Cell volume	12151 ± 6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4344428.cif
170793	2015-12-06	cif/ Updating files of 4344428, 4344429 Original log message: Adding full bibliography for 4344428--4344429.cif.	4344428.cif
169952	2015-11-03	cif/ Adding structures of 4344428 via cif-deposit CGI script.	4344428.cif