Crystallography Open Database

Information card for entry 4510021

Preview

Coordinates	4510021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Cl3 N O3
Calculated formula	C27 H18 Cl3 N O3
SMILES	C1(=O)c2ccc(c3cccc(C(=O)N1C)c23)C#Cc1cc2ccc(cc2cc1)OC.C(Cl)(Cl)Cl
Title of publication	Time-Dependent Solid State Polymorphism of a Series of Donor-Acceptor Dyads.
Authors of publication	Peebles, Cameron; Alvey, Paul M; Lynch, Vincent; Iverson, Brent L
Journal of publication	Crystal growth & design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	290 - 299
a	9.294 ± 0.002 Å
b	10.2523 ± 0.0017 Å
c	12.7 ± 0.003 Å
α	99.545 ± 0.012°
β	105.418 ± 0.016°
γ	93.466 ± 0.013°
Cell volume	1143.4 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510021.cif
110461	2014-04-19	cif/ Updating files of 4510021 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-29779/cifs/4510021.cif.	4510021.cif
104183	2014-03-10	cif/ Adding structures of 4510021 via cif-deposit CGI script.	4510021.cif