Crystallography Open Database

Information card for entry 4506869

Preview

Coordinates	4506869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H16 Cl2 O
Calculated formula	C24.5 H16 Cl2 O
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	7.2779 ± 0.0007 Å
b	11.839 ± 0.0011 Å
c	12.4604 ± 0.0011 Å
α	101.263 ± 0.001°
β	103.856 ± 0.001°
γ	91.19 ± 0.001°
Cell volume	1019.73 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0471
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506869.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506869.cif
71852	2013-01-21	cif/ Adding structures of 4506869 via cif-deposit CGI script.	4506869.cif