Crystallography Open Database

Information card for entry 4509770

Preview

Coordinates	4509770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H51 Cl3 N12 O19 S4
Calculated formula	C33 H51 Cl3.018 N12 O19 S4
Title of publication	Molecular Capsules in Modular Frameworks
Authors of publication	Liu, Yuzhou; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	9
Pages of publication	3859
a	12.6415 ± 0.0007 Å
b	28.2956 ± 0.0015 Å
c	13.6403 ± 0.0007 Å
α	90°
β	97.296 ± 0.003°
γ	90°
Cell volume	4839.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
179633 (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 4/50/97.	4509770.cif
97483	2014-01-29	cif/ Adding structures of 4509766, 4509767, 4509768, 4509769, 4509770 via cif-deposit CGI script.	4509770.cif