Crystallography Open Database

Information card for entry 4506867

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Structure parameters

Formula	C21 H16 Cl2 O
Calculated formula	C21 H16 Cl2 O
SMILES	ClC1=CC(C=C(Cl)C1=O)=C(c1ccc(cc1)C)c1ccc(cc1)C
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	8.1079 ± 0.0005 Å
b	17.6794 ± 0.0012 Å
c	12.3042 ± 0.0008 Å
α	90°
β	107.388 ± 0.001°
γ	90°
Cell volume	1683.12 ± 0.19 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	0.0315
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506867.cif
179604	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.	4506867.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506867.cif
71850	2013-01-21	cif/ Adding structures of 4506867 via cif-deposit CGI script.	4506867.cif