Crystallography Open Database

Information card for entry 1504935

Preview

Coordinates	1504935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 Cl6 O6
Calculated formula	C48 H36 Cl6 O6
Title of publication	A facile synthesis of elusive alkoxy-substituted hexa-peri-hexabenzocoronene.
Authors of publication	Wadumethrige, Shriya H.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5139 - 5142
a	35.377 ± 0.004 Å
b	10.0059 ± 0.0012 Å
c	25.216 ± 0.003 Å
α	90°
β	105.136 ± 0.005°
γ	90°
Cell volume	8616.3 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.212
Residual factor for significantly intense reflections	0.1474
Weighted residual factors for significantly intense reflections	0.3897
Weighted residual factors for all reflections included in the refinement	0.4204
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504935.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504935.cif
42478	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504935 via cif-deposit CGI script.	1504935.cif