Crystallography Open Database

Information card for entry 4319255

4319254 << 4319255 >> 4319256

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Coordinates	4319255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H69 N O5 S5
Calculated formula	C48 H69 N O5 S5
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	14.46 ± 0.001 Å
b	16.153 ± 0.002 Å
c	21.147 ± 0.002 Å
α	90°
β	96.025 ± 0.002°
γ	90°
Cell volume	4912.1 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.064
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections	1.19
Goodness-of-fit parameter for all reflections included in the refinement	1.306
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.	4319255.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319255.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319255.cif
15987	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319255 via cif-deposit CGI script.	4319255.cif