Crystallography Open Database

Information card for entry 4515860

Preview

Coordinates	4515860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H29 Br2 Cl2 N2 O2 Os P
Calculated formula	C41 H29 Br2 Cl2 N2 O2 Os P
SMILES	[Os]12(Br)(Br)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c(N1c1c4c2cccc4c2nc4c([o+]c2c1)cccc4)cccc3.ClCCl
Title of publication	Orthometalated <i>N</i>-(Benzophenoxazine)-<i>o</i>-aminophenol: Phenolato versus Phenoxyl States.
Authors of publication	Mondal, Sandip; Bera, Sachinath; Maity, Suvendu; Ghosh, Prasanta
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	13323 - 13334
a	11.7693 ± 0.0004 Å
b	12.6976 ± 0.0004 Å
c	14.8599 ± 0.0005 Å
α	97.091 ± 0.001°
β	107.794 ± 0.001°
γ	113.557 ± 0.001°
Cell volume	1859.94 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
225959 (current)	2019-11-10	cif/ Adding structures of 4515859, 4515860, 4515861 via cif-deposit CGI script.	4515860.cif