Crystallography Open Database

Information card for entry 1553214

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Structure parameters

Formula	C23 H27 Cl6 I N2
Calculated formula	C23 H27 Cl6 I N2
SMILES	c1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[I-]
Title of publication	A novel zinc based binary catalytic system for CO2utilization under mild conditions
Authors of publication	Desens, Willi; Kohrt, Christina; Spannenberg, Anke; Werner, Thomas
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	156
a	12.0005 ± 0.0005 Å
b	9.4272 ± 0.0004 Å
c	25.9285 ± 0.0011 Å
α	90°
β	101.178 ± 0.001°
γ	90°
Cell volume	2877.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0319
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553214.cif
233707	2019-11-23	cif/ Adding structures of 1553214 via cif-deposit CGI script.	1553214.cif