Crystallography Open Database

Information card for entry 7152522

Preview

Coordinates	7152522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H88 O6 Se4
Calculated formula	C60 H88 O6 Se4
SMILES	C(C)(C)(c1cc2C[Se]Cc3cc(cc(C[Se]Cc4cc(cc(C[Se]Cc5cc(cc(C[Se]Cc(c1)c2OC)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)C(C)(C)C)C.C1CCCO1.C1CCCO1
Title of publication	Homoselenacalix[4]arenes: synthetic exploration and metallosupramolecular chemistry.
Authors of publication	Thomas, Joice; Dobrzańska, Liliana; Van Hecke, Kristof; Sonawane, Mahendra P.; Robeyns, Koen; Van Meervelt, Luc; Woźniak, Krzysztof; Smet, Mario; Maes, Wouter; Dehaen, Wim
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	32
Pages of publication	6526 - 6536
a	28.31 ± 0.004 Å
b	28.31 ± 0.004 Å
c	14.618 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11716 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
180311 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/25.	7152522.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152522.cif
64406	2012-08-12	cif/ Adding structures of 7152521, 7152522, 7152523, 7152524, 7152525 via cif-deposit CGI script.	7152522.cif