Crystallography Open Database

Information card for entry 7020117

7020116 << 7020117 >> 7020118

Preview

Coordinates	7020117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Cl4 Ir N3
Calculated formula	C21 H28 Cl4 Ir N3
SMILES	[Ir]1234(Cl)(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)c1c(c2ccccc2)[n+](nn1C)C.C(Cl)Cl
Title of publication	Photolytic water oxidation catalyzed by a molecular carbene iridium complex.
Authors of publication	Petronilho, Ana; Rahman, Mahfujur; Woods, James A.; Al-Sayyed, Haris; Müller-Bunz, Helge; Don Macelroy, J. M.; Bernhard, Stefan; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	42
Pages of publication	13074 - 13080
a	8.96981 ± 0.00005 Å
b	9.18519 ± 0.00005 Å
c	14.95269 ± 0.00007 Å
α	86.2178 ± 0.0004°
β	76.6774 ± 0.0004°
γ	77.1641 ± 0.0004°
Cell volume	1168.69 ± 0.011 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0153
Residual factor for significantly intense reflections	0.0142
Weighted residual factors for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0328
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179905 (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 7/02/01.	7020117.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020117.cif
71503	2013-01-20	cif/ Adding structures of 7020117 via cif-deposit CGI script.	7020117.cif