Crystallography Open Database

Information card for entry 4506865

Preview

Coordinates	4506865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 Cl2 O2
Calculated formula	C23 H16 Cl2 O2
Title of publication	Isomorphous Crystals by Chloro‒Methyl Exchange in Polymorphic Fuchsones
Authors of publication	Nath, Naba K.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5411
a	7.222 ± 0.002 Å
b	12.034 ± 0.004 Å
c	12.859 ± 0.004 Å
α	102.963 ± 0.005°
β	102.42 ± 0.005°
γ	92.363 ± 0.005°
Cell volume	1058.9 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0976
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179604 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506865.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506865.cif
71848	2013-01-21	cif/ Adding structures of 4506865 via cif-deposit CGI script.	4506865.cif