Crystallography Open Database

Information card for entry 7114099

Preview

Coordinates	7114099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H47 N7
Calculated formula	C57 H47 N7
SMILES	[nH]1c2c(c(c1c1nc(c(c1C)C)=c1[nH]c(c(c1C)C)=Cc1nc(cc1)=C(c1[nH]c(cc1)C(=c1[nH]c(cc1)=C(c1nc(cc1)=C2)c1ccccc1)c1ccccc1)c1ccccc1)C)C
Title of publication	[30]Heptaphyrin(1.1.1.1.1.0.0): an aromatic expanded porphyrin with a ‘figure eight’ like structure
Authors of publication	Bucher, Christophe; Seidel, Daniel; Lynch, Vincent; Sessler, Jonathan L.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	4
Pages of publication	328
a	11.1246 ± 0.0002 Å
b	13.1607 ± 0.0002 Å
c	15.7093 ± 0.0003 Å
α	96.337 ± 0.001°
β	105.57 ± 0.001°
γ	95.214 ± 0.001°
Cell volume	2184.51 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
180254 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/40.	7114099.cif
116559	2014-06-13	cif/ Adding structures of 7114099 via cif-deposit CGI script.	7114099.cif