Crystallography Open Database

Information card for entry 4083262

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Structure parameters

Formula	C17 H25 I N2
Calculated formula	C17 H25 I N2
SMILES	[I-].N1(C=[N+](c2c(C1)cccc2)C(C)C)C1CCCCC1
Title of publication	Fine-Tunable 3,4-Dihydroquinazol-2-ylidene Carbenes: Synthesis, Rhodium(I) Complexes, and Reactivity
Authors of publication	Zhang, Jun; Qin, Xinke; Fu, Jun; Wang, Xiao; Su, Xiaolong; Hu, Fangle; Jiao, Jiajun; Shi, Min
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8275
a	7.175 ± 0.004 Å
b	11.396 ± 0.007 Å
c	21.66 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	1771.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083262.cif
178721	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/32.	4083262.cif
113687	2014-05-13	cif/ Adding structures of 4083260, 4083261, 4083262, 4083263 via cif-deposit CGI script.	4083262.cif