Crystallography Open Database

Information card for entry 7218914

Preview

Coordinates	7218914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Cl2 N2 O
Calculated formula	C36 H28 Cl2 N2 O
SMILES	Clc1cc2c(c3c(nc2cc1)C[C@@H]1c2c(c4cc(Cl)ccc4nc2C[C@H]3C1)c1ccccc1)c1ccccc1.CO.Clc1cc2c(c3c(nc2cc1)C[C@H]1c2c(c4cc(Cl)ccc4nc2C[C@@H]3C1)c1ccccc1)c1ccccc1.CO
Title of publication	Different solvents yield alternative crystal forms through aromatic, halogen bonding and hydrogen bonding competition
Authors of publication	Alshahateet, Solhe F.; Bhadbhade, Mohan M.; Bishop, Roger; Scudder, Marcia L.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	877
a	10.3943 ± 0.0005 Å
b	17.4818 ± 0.001 Å
c	15.6814 ± 0.0008 Å
α	90°
β	97.686 ± 0.001°
γ	90°
Cell volume	2823.9 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0756
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218914.cif
133145	2015-03-06	cif/ Updating files of 7218913, 7218914, 7218915, 7218916 Original log message: Adding full bibliography for 7218913--7218916.cif.	7218914.cif
127892	2014-11-26	cif/ Adding structures of 7218913, 7218914, 7218915, 7218916 via cif-deposit CGI script.	7218914.cif