Crystallography Open Database

Information card for entry 4501996

4501995 << 4501996 >> 4501997

Preview

Coordinates	4501996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H97 Al N5 O46 S8
Calculated formula	C88 H97 Al N5 O46 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	11.5852 ± 0.0003 Å
b	12.3474 ± 0.0003 Å
c	17.3879 ± 0.0003 Å
α	102.754 ± 0.0006°
β	95.0592 ± 0.0007°
γ	93.755 ± 0.001°
Cell volume	2407.21 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4501996.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501996.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.	4501996.cif