Crystallography Open Database

Information card for entry 4337061

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Structure parameters

Formula	C28 H20 Cu N6
Calculated formula	C28 H20 Cu N6
SMILES	c1ccc2C(=c3ccc[n]3[Cu]3(n12)[n]1cccc1=C(c1cccn31)c1ccncc1)c1ccncc1
Title of publication	From Sequential to One-Pot Synthesis of Dipyrrin Based Grid-Type Mixed Metal-Organic Frameworks
Authors of publication	Antoine Béziau; Stéphane A. Baudron; Audrey Fluck; Mir Wais Hosseini
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14439 - 14448
a	13.699 ± 0.0004 Å
b	8.9494 ± 0.0003 Å
c	19.416 ± 0.0007 Å
α	90°
β	110.636 ± 0.001°
γ	90°
Cell volume	2227.63 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337061.cif
179473	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337061.cif
103128	2014-02-25	cif/ Adding structures of 4337061 via cif-deposit CGI script.	4337061.cif