Crystallography Open Database

Information card for entry 4510856

Preview

Coordinates	4510856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H82 Br N3 O4
Calculated formula	C63 H82 Br N3 O4
SMILES	Brc1ccc(CC2c3c(OC)c(cc(c3)C(C)(C)C)Cc3c(OC)c(C(c4c(OC)c(Cc5c(OC)c2cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)CC)cc(c3)C(C)(C)C)cc1.N#CC.N#CC.N#CC
Title of publication	Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
Authors of publication	Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2445
a	10.0975 ± 0.0002 Å
b	23.5055 ± 0.0004 Å
c	12.3564 ± 0.0002 Å
α	90°
β	100.877 ± 0.001°
γ	90°
Cell volume	2880.06 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179655 (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 4/51/08.	4510856.cif
113576	2014-05-13	cif/ Adding structures of 4510856 via cif-deposit CGI script.	4510856.cif