Crystallography Open Database

Information card for entry 4118384

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Structure parameters

Formula	C26 H30 N2
Calculated formula	C26 H30 N2
SMILES	C1(=CC(=NC(=CC(=N1)C(C)(C)C)c1ccccc1)C(C)(C)C)c1ccccc1
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	19.009 ± 0.004 Å
b	15.288 ± 0.003 Å
c	7.6842 ± 0.0015 Å
α	90°
β	95.16 ± 0.03°
γ	90°
Cell volume	2224.1 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1675
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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.	4118384.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118384.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.	4118384.cif
75909	2013-03-13	cif/ Adding structures of 4118384 via cif-deposit CGI script.	4118384.cif