Crystallography Open Database

Information card for entry 1507296

Preview

Coordinates	1507296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H32
Calculated formula	C56 H32
SMILES	c12c(cccc1)[C@@H]1c3ccccc3c3cccc4[C@H]([C@H]5c6c(c7c2c2c(c(c7c7c5cccc7)c5ccccc5)cccc2)cccc6)c2ccccc2[C@@H]1c34.c12c(cccc1)[C@H]1c3ccccc3c3cccc4[C@@H]([C@@H]5c6c(c7c2c2c(c(c7c7c5cccc7)c5ccccc5)cccc2)cccc6)c2ccccc2[C@H]1c34
Title of publication	Pyrolysis of a tubular aromatic compound.
Authors of publication	Deichmann, M.; Näther, C; Herges, Rainer
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	8
Pages of publication	1269 - 1271
a	8.5137 ± 0.0005 Å
b	20.2068 ± 0.0012 Å
c	21.1413 ± 0.0011 Å
α	90°
β	101.7 ± 0.007°
γ	90°
Cell volume	3561.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
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	0.0589
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507296.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507296.cif
53800	2012-04-20	cif/ Adding structures of 1507296 via cif-deposit CGI script.	1507296.cif