Crystallography Open Database

Information card for entry 7004944

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Structure parameters

Formula	C28 H38 N6 Zn
Calculated formula	C28 H38 N6 Zn
SMILES	Cc1c(c(c2=Cc3c(c(c4C=c5c(c(c(C)[n]5[Zn]([n]12)(n34)N=N#N)CC)CC)CC)CC)CC)CC
Title of publication	Monomeric and polymeric copper and zinc tripyrrins.
Authors of publication	Bröring, Martin; Prikhodovski, Serguei; Brandt, Carsten D.; Tejero, Esther Cónsul; Köhler, Silke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	2
Pages of publication	200 - 208
a	15.5919 ± 0.0008 Å
b	17.4451 ± 0.0009 Å
c	19.8805 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5407.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0404
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7004944.cif
179753	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/49.	7004944.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004944.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004944.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7004944.cif