Crystallography Open Database

Information card for entry 4347338

Preview

Coordinates	4347338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H36 Br2 Cl2 N O Os P2
Calculated formula	C50 H36 Br2 Cl2 N O Os P2
SMILES	Br[Os]1([NH]=C2c3c1cc(Cl)c(Cl)c3c1ccccc1C2=O)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Radical and Non-Radical States of the [Os(PIQ)] Core (PIQ = 9,10-Phenanthreneiminoquinone): Iminosemiquinone to Iminoquinone Conversion Promoted o-Metalation Reaction.
Authors of publication	Bera, Sachinath; Mondal, Sandip; Maity, Suvendu; Weyhermüller, Thomas; Ghosh, Prasanta
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	10
Pages of publication	4746 - 4756
a	13.2183 ± 0.0006 Å
b	16.9966 ± 0.0008 Å
c	19.7511 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4437.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
232274 (current)	2019-11-23	cif/ Adding structures of 4347338 via cif-deposit CGI script.	4347338.cif