Crystallography Open Database

Information card for entry 7217885

Preview

Coordinates	7217885.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trichloro-4-phenylamino-3-buten-2-one
Chemical name	(E)-1,1,1-trichloro-4-phenylamino-3-buten-2-one
Formula	C10 H8 Cl3 N O
Calculated formula	C10 H8 Cl3 N O
SMILES	ClC(Cl)(Cl)/C([O-])=C/C=[NH+]/c1ccccc1
Title of publication	Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
Authors of publication	Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
Journal of publication	RSC Adv.
Year of publication	2014
a	11.3649 ± 0.0003 Å
b	6.0949 ± 0.0002 Å
c	16.6562 ± 0.0005 Å
α	90°
β	100.811 ± 0.002°
γ	90°
Cell volume	1133.26 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
180509 (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 7/21/78.	7217885.cif
122727	2014-09-03	cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script.	7217885.cif