Crystallography Open Database

Information card for entry 7004942

Preview

Coordinates	7004942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 N6 Zn
Calculated formula	C28 H34 N6 Zn
SMILES	Cc1c(c(c2=Cc3c(c(c4C=c5c(c(c(C)[n]5[Zn]([n]12)(n34)N=C=NC#N)CC)C)CC)CC)C)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	10.3015 ± 0.0008 Å
b	11.2634 ± 0.0009 Å
c	12.6692 ± 0.001 Å
α	112.049 ± 0.001°
β	102.318 ± 0.001°
γ	95.442 ± 0.001°
Cell volume	1306.06 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0374
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179753 (current)	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.	7004942.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004942.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004942.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7004942.cif