Crystallography Open Database

Information card for entry 1507384

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Structure parameters

Formula	C29 H18 Cl2 N12
Calculated formula	C29 H18 Cl2 N12
SMILES	ClCCl.[nH]1c(ccc1)c1nc(c(nc1c1[nH]ccc1)C#N)C#N
Title of publication	Pyrazine analogues of dipyrrolylquinoxalines.
Authors of publication	Sessler, Jonathan L.; Pantos, G. Dan; Katayev, Evgeny; Lynch, Vincent M.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	22
Pages of publication	4141 - 4144
a	7.3374 ± 0.0001 Å
b	12.8235 ± 0.0002 Å
c	15.6794 ± 0.0003 Å
α	79.514 ± 0.001°
β	80.208 ± 0.001°
γ	84.107 ± 0.001°
Cell volume	1425.6 ± 0.04 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507384.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507384.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.	1507384.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507384.cif
53878	2012-04-20	cif/ Adding structures of 1507384 via cif-deposit CGI script.	1507384.cif