Crystallography Open Database

Information card for entry 8102573

Preview

Coordinates	8102573.cif

Structure parameters

Chemical name	<i>Meso</i>-tetramethyl-<i>meso</i>-tetra(4-chloro-butyl)-calix[4]pyrrole
Formula	C36 H48 Cl4 N4
Calculated formula	C36 H48 Cl4 N4
SMILES	CC1(c2ccc(C(c3[nH]c(C(c4ccc(C(c5ccc1[nH]5)(C)CCCCl)[nH]4)(C)CCCCl)cc3)(C)CCCCl)[nH]2)CCCCl
Title of publication	Crystal structure of meso-tetramethyl-meso-tetra(4-chlorobutyl)calix[4]pyrrole, C36H48Cl4N4
Authors of publication	Lai-Ping Zhang; Dao-Cheng Xia; Jian-Fang Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	51
a	38.227 ± 0.0009 Å
b	10.469 ± 0.0005 Å
c	18.264 ± 0.0008 Å
α	90 ± 0.001°
β	97.189 ± 0.001°
γ	90 ± 0.005°
Cell volume	7251.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1273
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2664
Weighted residual factors for all reflections included in the refinement	0.3049
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102573.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102573.cif
13312	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102573 via cif-deposit CGI script.	8102573.cif