Crystallography Open Database

Information card for entry 8000241

Preview

Coordinates	8000241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H72 Br6 Ir N2
Calculated formula	C32 H72 Br6 Ir N2
SMILES	[Ir](Br)(Br)(Br)(Br)([Br-])[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Spin-Orbit Coupling Drives Femtosecond Nonadiabatic Dynamics in a Transition Metal Compound.
Authors of publication	Carbery, William P.; Verma, Archana; Turner, Daniel B.
Journal of publication	The journal of physical chemistry letters
Year of publication	2017
Journal volume	8
Journal issue	6
Pages of publication	1315 - 1322
a	18.464 ± 0.003 Å
b	22.363 ± 0.003 Å
c	22.409 ± 0.003 Å
α	91.741 ± 0.002°
β	104.271 ± 0.003°
γ	106.193 ± 0.002°
Cell volume	8563 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1253
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
194761 (current)	2017-04-04	cif/ Adding structures of 8000241 via cif-deposit CGI script.	8000241.cif