Crystallography Open Database

Information card for entry 4504398

Preview

Coordinates	4504398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H185 N6 O55.5 S6
Calculated formula	C87 H72 N6 O55.5 S6
Title of publication	Polymeric Capsules and Honeycomb Aggregates Formed byp-Sulfonatocalix[6]arene with Phenanthrolinium Compounds
Authors of publication	Liu, Yu; Li, Qiang; Guo, Dong-Sheng; Chen, Kun
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1672
a	18.256 ± 0.003 Å
b	18.995 ± 0.003 Å
c	20.708 ± 0.004 Å
α	104.437 ± 0.003°
β	107.218 ± 0.006°
γ	109.746 ± 0.008°
Cell volume	5948.6 ± 1.9 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	0.1677
Residual factor for significantly intense reflections	0.1415
Weighted residual factors for significantly intense reflections	0.3945
Weighted residual factors for all reflections included in the refinement	0.4195
Goodness-of-fit parameter for all reflections included in the refinement	1.381
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
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.	4504398.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504398.cif
45106	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504398 via cif-deposit CGI script.	4504398.cif