Crystallography Open Database

Information card for entry 4505778

Preview

Coordinates	4505778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H86 N3 O21
Calculated formula	C79 H72 N3 O21
Title of publication	Structural Variation and Supramolecular Isomerism in theC-Methylcalix[4]resorcinarene/Bipyridine System
Authors of publication	Ma, Bao-Qing; Zhang, Yuegang; Coppens, Philip
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	1
Pages of publication	7 - 13
a	13.735 ± 0.002 Å
b	27.419 ± 0.006 Å
c	18.398 ± 0.004 Å
α	90°
β	109.087 ± 0.007°
γ	90°
Cell volume	6548 ± 2 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
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	0.1927
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2526
Weighted residual factors for all reflections included in the refinement	0.3065
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505778.cif
132556	2015-02-28	cif/ (antanas@koala.ibt.lt) Removing '===END.*" strings that were accidentally "glued" to the '_refine_diff_density_rms' tags value from 18 CIFs in range 4.	4505778.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505778.cif
53914	2012-04-20	cif/ Adding structures of 4505775, 4505776, 4505777, 4505778, 4505779 via cif-deposit CGI script.	4505778.cif