Crystallography Open Database

Information card for entry 7203301

7203300 << 7203301 >> 7203302

Preview

Coordinates	7203301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 N6 O12
Calculated formula	C60 H40 N6 O12
SMILES	c12nc(=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C2c2ccc(cc2)C(=O)O)[nH]4)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)[nH]3)c2ccc(cc2)C(=O)O)cc1.c1c(cccc1)N(=O)=O.c1ccccc1N(=O)=O
Title of publication	Porphyrin network solids: examples of supramolecular isomerism, noncentrosymmetric architectures and competing solvation
Authors of publication	George, Sumod; Lipstman, Sophia; Muniappan, Sankar; Goldberg, Israel
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	5
Pages of publication	417
a	14.4629 ± 0.0005 Å
b	16.4777 ± 0.0008 Å
c	10.6768 ± 0.0005 Å
α	90°
β	108.359 ± 0.003°
γ	90°
Cell volume	2414.94 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1465
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
180364 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33.	7203301.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203301.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203301.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203301.cif