Crystallography Open Database

Information card for entry 4082530

Preview

Coordinates	4082530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H114 Cl3 N6 Rh3
Calculated formula	C99 H114 Cl3 N6 Rh3
Title of publication	A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties
Authors of publication	Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	394
a	18.20666 ± 0.00012 Å
b	21.18239 ± 0.00013 Å
c	21.55681 ± 0.00015 Å
α	90°
β	90.7989 ± 0.0006°
γ	90°
Cell volume	8312.8 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	199.95 ± 0.1 K
Number of distinct elements	5
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	0.072
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178714 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/25.	4082530.cif
104435	2014-03-11	cif/ Adding structures of 4082529, 4082530, 4082531, 4082532 via cif-deposit CGI script.	4082530.cif