Crystallography Open Database

Information card for entry 4505779

Preview

Coordinates	4505779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H71 N4 O12.5
Calculated formula	C59 H68 N4 O12.5
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	30.608 ± 0.003 Å
b	16.8606 ± 0.0016 Å
c	22.005 ± 0.002 Å
α	90°
β	105.517 ± 0.002°
γ	90°
Cell volume	10942.2 ± 1.8 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.098
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505779.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.	4505779.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505779.cif
53914	2012-04-20	cif/ Adding structures of 4505775, 4505776, 4505777, 4505778, 4505779 via cif-deposit CGI script.	4505779.cif