Crystallography Open Database

Information card for entry 4501994

4501993 << 4501994 >> 4501995

Preview

Coordinates	4501994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H122.2 N8 O51.35 S8
Calculated formula	C100 H122.2 N8 O51.35 S8
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	21.5239 ± 0.0004 Å
b	18.0942 ± 0.0006 Å
c	28.9528 ± 0.0008 Å
α	90°
β	91.716 ± 0.002°
γ	90°
Cell volume	11270.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1041
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
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.	4501994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501994.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.	4501994.cif