Crystallography Open Database

Information card for entry 7036483

Preview

Coordinates	7036483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H45 Cl2 Ir N10 O3
Calculated formula	C63 H45 Cl2 Ir N10 O3
Title of publication	NIR-emissive iridium(iii) corrole complexes as efficient singlet oxygen sensitizers.
Authors of publication	Sinha, Woormileela; Ravotto, Luca; Ceroni, Paola; Kar, Sanjib
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	40
Pages of publication	17767 - 17773
a	17.082 ± 0.005 Å
b	16.003 ± 0.005 Å
c	22.903 ± 0.006 Å
α	90°
β	107.572 ± 0.005°
γ	90°
Cell volume	5969 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1023
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7036483.cif
161934	2015-10-09	cif/ Updating files of 7036482, 7036483 Original log message: Adding full bibliography for 7036482--7036483.cif.	7036483.cif
155865	2015-09-11	cif/ Adding structures of 7036482, 7036483 via cif-deposit CGI script.	7036483.cif