Crystallography Open Database

Information card for entry 1508267

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Structure parameters

Formula	C48 H58 N4 O21 S4
Calculated formula	C48 H58 N4 O21 S4
Title of publication	Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.
Authors of publication	Chen, Ling; Zhang, Ying-Ming; Liu, Yu
Journal of publication	The journal of physical chemistry. B
Year of publication	2012
Journal volume	116
Journal issue	31
Pages of publication	9500 - 9506
a	8.063 ± 0.002 Å
b	12.42 ± 0.003 Å
c	12.585 ± 0.004 Å
α	89.91 ± 0.008°
β	86.228 ± 0.01°
γ	82.075 ± 0.01°
Cell volume	1245.5 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508267.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508267.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508267.cif
66254	2012-09-09	cif/ Adding structures of 1508267 via cif-deposit CGI script.	1508267.cif