Crystallography Open Database

Information card for entry 4341905

4341904 << 4341905 >> 4341906

Preview

Coordinates	4341905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H58 Cl2 F21 Ir3 N18 O
Calculated formula	C94 H58 Cl2 F21 Ir3 N18 O
Title of publication	N-Heterocyclic Carbenes: Versatile Second Cyclometalated Ligands for Neutral Iridium(III) Heteroleptic Complexes.
Authors of publication	Li, Tian-Yi; Liang, Xiao; Zhou, Liang; Wu, Chen; Zhang, Song; Liu, Xuan; Lu, Guang-Zhao; Xue, Li-Sha; Zheng, You-Xuan; Zuo, Jing-Lin
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	1
Pages of publication	161 - 173
a	24.9961 ± 0.0009 Å
b	53.3317 ± 0.0019 Å
c	14.3169 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	19085.6 ± 1.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179522 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/19.	4341905.cif
130599	2015-02-04	cif/ Updating files of 4341905, 4341906, 4341907, 4341908, 4341909, 4341910, 4341911, 4341912, 4341913, 4341914 Original log message: Adding full bibliography for 4341905--4341914.cif.	4341905.cif
128613	2014-12-13	cif/ Adding structures of 4341905 via cif-deposit CGI script.	4341905.cif