Crystallography Open Database

Information card for entry 4505527

Preview

Coordinates	4505527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H104 N2 O47
Calculated formula	C46 H102 N2 O47
Title of publication	Molecular Binding and Assembly Behavior of β-Cyclodextrin with Piperazine and 1,4-Dioxane in Aqueous Solution and Solid State
Authors of publication	Zhang, Ying-Ming; Yang, Zi-Xin; Chen, Yong; Ding, Fei; Liu, Yu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1370
a	14.9066 ± 0.0005 Å
b	20.4267 ± 0.0008 Å
c	21.8526 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6654 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179590 (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 4/50/55.	4505527.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505527.cif
51785	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505527 via cif-deposit CGI script.	4505527.cif