Crystallography Open Database

Information card for entry 4086411

Preview

Coordinates	4086411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H65 Cl0 I N6 O0
Calculated formula	C63 H65 I N6
SMILES	[nH]1c2=C(c3nc(=C(c4ccc(cc4)C(C)(C)C)c4[nH]c(C(=c5nc(C(=c1cc2)c1ccc(C(C)(C)C)cc1)cc5)c1ccc(C(C)(C)C)cc1)cc4)c1c3[n+](cn1C)C)c1ccc(C(C)(C)C)cc1.[I-]
Title of publication	Synthesis, Characterization, and Electronic Properties of Porphyrins Conjugated with N-Heterocyclic Carbene (NHC)‒Gold(I) Complexes
Authors of publication	Longevial, Jean-François; Langlois, Adam; Buisson, Antoine; Devillers, Charles H.; Clément, Sébastien; van der Lee, Arie; Harvey, Pierre D.; Richeter, Sébastien
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	663
a	11.3072 ± 0.001 Å
b	15.9169 ± 0.0015 Å
c	18.881 ± 0.0015 Å
α	100.574 ± 0.007°
β	107.045 ± 0.007°
γ	109.056 ± 0.008°
Cell volume	2920.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1327
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.254
Weighted residual factors for all reflections included in the refinement	0.2912
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
182515 (current)	2016-05-04	cif/ Updating files of 4086410, 4086411 Original log message: Adding full bibliography for 4086410--4086411.cif.	4086411.cif
176455	2016-02-16	cif/ Adding structures of 4086411 via cif-deposit CGI script.	4086411.cif