Crystallography Open Database

Information card for entry 1518770

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Structure parameters

Formula	C20 H16 Cl4 N2
Calculated formula	C20 H16 Cl4 N2
SMILES	ClC1(Cl)[C@@]2(N=C(C(Cl)(Cl)[C@@]2(N=C1c1ccccc1)C)c1ccccc1)C.ClC1(Cl)[C@]2(N=C(C(Cl)(Cl)[C@]2(N=C1c1ccccc1)C)c1ccccc1)C
Title of publication	Synthesis of α,α,α',α'-Tetrachloro-Δ(1)-bipyrrolines and 4,8-Dichloro-2,6-diazasemibuvallenes.
Authors of publication	Zhan, Ming; Zhang, Shaoguang; Huang, Zhe; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	1026 - 1029
a	11.2813 ± 0.0006 Å
b	14.1148 ± 0.0007 Å
c	24.5832 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3914.5 ± 0.4 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518770.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518770.cif
132740	2015-03-04	cif/ Adding structures of 1518770, 1518771 via cif-deposit CGI script.	1518770.cif