Crystallography Open Database

Information card for entry 4319253

4319252 << 4319253 >> 4319254

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Coordinates	4319253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H62 N O4 S4
Calculated formula	C46 H62 N O4 S4
Title of publication	Systematic Structural Coordination Chemistry of p-tert-Butyltetrathiacalix[4]arene: 1. Group 1 Elements and Congeners
Authors of publication	Alexander Bilyk; Annegret K. Hall; Jack M. Harrowfield; M. Wais Hosseini; Brian W. Skelton; Allan H. White
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	672 - 686
a	12.062 ± 0.003 Å
b	13.24 ± 0.003 Å
c	16.225 ± 0.004 Å
α	106.402 ± 0.003°
β	100.973 ± 0.003°
γ	110.412 ± 0.003°
Cell volume	2206.1 ± 0.9 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.137
Residual factor for significantly intense reflections	0.089
Weighted residual factors for all reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections	1.514
Goodness-of-fit parameter for all reflections included in the refinement	2.072
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4319253.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319253.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319253.cif
15985	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319253 via cif-deposit CGI script.	4319253.cif