Crystallography Open Database

Information card for entry 4118386

Preview

Structure parameters

Formula	C25 H33 N3 O
Calculated formula	C25 H33 N3 O
SMILES	C1([C@H]2[C@]34[C@@](C=C(C(C)(C)C)N4C(=O)N2c2ccccc2)(CCCC3)N=1)C(C)(C)C.C1([C@@H]2[C@@]34[C@](C=C(C(C)(C)C)N4C(=O)N2c2ccccc2)(CCCC3)N=1)C(C)(C)C
Title of publication	2,6-Diazasemibullvalenes: Synthesis, Structural Characterization, Reaction Chemistry, and Theoretical Analysis
Authors of publication	Shaoguang Zhang; Junnian Wei; Ming Zhan; Qian Luo; Chao Wang; Wen-Xiong Zhang; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11964 - 11967
a	23.684 ± 0.003 Å
b	23.684 ± 0.003 Å
c	16.094 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9028 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.2207
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118386.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118386.cif
75911	2013-03-13	cif/ Adding structures of 4118386 via cif-deposit CGI script.	4118386.cif