Crystallography Open Database

Information card for entry 4114222

Preview

Coordinates	4114222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Cl7 N2 O2
Calculated formula	C18 H27 Cl7 N2 O2
Title of publication	A 6π + 6π Potentially Antiaromatic Zwitterion Preferred to a Quinoidal Structure: Its Reactivity Toward Organic and Inorganic Reagents
Authors of publication	Pierre Braunstein; Olivier Siri; Jean-philippe Taquet; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12246 - 12256
a	12.653 ± 0.005 Å
b	11.538 ± 0.005 Å
c	18.794 ± 0.005 Å
α	90°
β	97.116 ± 0.005°
γ	90°
Cell volume	2722.6 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1363
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114222.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114222.cif
67507	2012-09-27	cif/ Adding structures of 4114222 via cif-deposit CGI script.	4114222.cif