Crystallography Open Database

Information card for entry 7022840

Preview

Coordinates	7022840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 O2 S
Calculated formula	C10 H10 N2 O2 S
SMILES	S1(=O)(=O)C=C(c2ccccn2)NC(=C1)C
Title of publication	A rare case of dual emission in a neutral heteroleptic iridium(III) complex.
Authors of publication	Ladouceur, Sébastien; Donato, Loïc; Romain, Maxime; Mudraboyina, Bhanu P.; Johansen, Michael B.; Wisner, James A.; Zysman-Colman, Eli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	24
Pages of publication	8838 - 8847
a	10.335 ± 0.0004 Å
b	9.6877 ± 0.0004 Å
c	19.7442 ± 0.0009 Å
α	90°
β	104.817 ± 0.001°
γ	90°
Cell volume	1911.1 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
179933 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/28.	7022840.cif
90358	2013-11-17	cif/ Adding structures of 7022839, 7022840 via cif-deposit CGI script.	7022840.cif