Crystallography Open Database

Information card for entry 4319254

4319253 << 4319254 >> 4319255

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Coordinates	4319254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H70 N2 O5 S4
Calculated formula	C49 H70 N2 O5 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	11.564 ± 0.002 Å
b	13.54 ± 0.002 Å
c	17.513 ± 0.002 Å
α	76.458 ± 0.002°
β	85.406 ± 0.002°
γ	67.599 ± 0.002°
Cell volume	2464.6 ± 0.6 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	0.055
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections	1.537
Goodness-of-fit parameter for all reflections included in the refinement	1.678
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.	4319254.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319254.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319254.cif
15986	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319254 via cif-deposit CGI script.	4319254.cif