Crystallography Open Database

Information card for entry 2022337

2022336 << 2022337 >> 2022338

Preview

Coordinates	2022337.cif
Structure factors	2022337.hkl
Original IUCr paper	HTML

Structure parameters

Common name	tBudmxCr2Cl2
Chemical name	Di-μ-chlorido-{μ-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(II) diethyl ether monosolvate
Formula	C53 H66 Cl2 Cr2 N4 O2
Calculated formula	C53 H66 Cl2 Cr2 N4 O2
Title of publication	Syntheses and solid-state structures of two cofacial (bis)dipyrrin dichromium complexes in different charge states
Authors of publication	Carsch, Kurtis; Elder, Shelby E.; Dogutan, Dilek K.; Nocera, Daniel G.; Yang, Junyu; Zheng, Shao-Liang; Daniel, Timothy; Betley, Theodore A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	3
Pages of publication	161 - 166
a	14.917 ± 0.003 Å
b	13.299 ± 0.002 Å
c	27.554 ± 0.004 Å
α	90°
β	104.074 ± 0.005°
γ	90°
Cell volume	5302.1 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
262294 (current)	2021-02-27	cif/ hkl/ Adding structures of 2022337, 2022338 via cif-deposit CGI script.	2022337.cif 2022337.hkl