Crystallography Open Database

Information card for entry 4080176

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Structure parameters

Formula	C28 H40 B Cl N2
Calculated formula	C28 H40 B Cl N2
SMILES	B1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Cl
Title of publication	Synthesis and Reactions of a Redox-Active α-Diimine Aluminum Complex
Authors of publication	Li, Jianfeng; Zhang, Kun; Huang, Hanmin; Yu, Ao; Hu, Hongfan; Cui, Haiyan; Cui, Chunming
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1630
a	12.086 ± 0.004 Å
b	16.987 ± 0.005 Å
c	13.148 ± 0.004 Å
α	90°
β	100.534 ± 0.007°
γ	90°
Cell volume	2653.9 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0494
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4080176.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.	4080176.cif
178690	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 4/08/01.	4080176.cif
85866	2013-05-07	cif/ Adding structures of 4080174, 4080175, 4080176 via cif-deposit CGI script.	4080176.cif