Crystallography Open Database

Information card for entry 4082531

Preview

Coordinates	4082531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 Br Ir N2
Calculated formula	C33 H38 Br Ir N2
SMILES	C1(=[Ir]234([CH]5CC[CH]2=[CH]3CC[CH]4=5)Br)N(CCCC)c2c(c3cccc4ccc5cccc2c5c34)N1CCCC
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	9.3221 ± 0.0003 Å
b	21.3617 ± 0.0005 Å
c	14.4693 ± 0.0004 Å
α	90°
β	101.674 ± 0.003°
γ	90°
Cell volume	2821.76 ± 0.14 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 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	0.0598
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4082531.cif
104435	2014-03-11	cif/ Adding structures of 4082529, 4082530, 4082531, 4082532 via cif-deposit CGI script.	4082531.cif