Crystallography Open Database

Information card for entry 4506868

Preview

Coordinates	4506868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13.25 Cl2 O
Calculated formula	C21 H13.3672 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	7.5735 ± 0.0006 Å
b	12.5391 ± 0.0011 Å
c	18.2526 ± 0.0016 Å
α	90°
β	95.732 ± 0.001°
γ	90°
Cell volume	1724.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.045
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4506868.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506868.cif
71851	2013-01-21	cif/ Adding structures of 4506868 via cif-deposit CGI script.	4506868.cif