Crystallography Open Database

Information card for entry 4501995

4501994 << 4501995 >> 4501996

Preview

Coordinates	4501995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H61 N8 O29.47 S4
Calculated formula	C71 H61 N8 O29.467 S4
Title of publication	Structural Diversity in the Crystalline Complexes ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives
Authors of publication	Danylyuk, Oksana; Leśniewska, Barbara; Suwinska, Kinga; Matoussi, Nabila; Coleman, Anthony W.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4542
a	16.8539 ± 0.0003 Å
b	19.4252 ± 0.0004 Å
c	46.02 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	15066.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
179550 (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 4/50/19.	4501995.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501995.cif
36196	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501992, 4501993, 4501994, 4501995, 4501996, 4501997, 4501998, 4501999 via cif-deposit CGI script.	4501995.cif