Crystallography Open Database

Information card for entry 7118013

Preview

Coordinates	7118013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H192 Au2 O P2
Calculated formula	C118 H192 Au2 O P2
SMILES	[Au]([P]12CCCCCCCCCCCCCC[P]([Au]c3c(cccc3c3c(cc(cc3C(C)C)C(C)C)C(C)C)c3c(cc(cc3C(C)C)C(C)C)C(C)C)(CCCCCCCCCCCCCC1)CCCCCCCCCCCCCC2)c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.CCOCC
Title of publication	Steric control of the in/out sense of bridgehead substituents in macrobicyclic compounds: isolation of new 'crossed chain' variants of in/out isomers
Authors of publication	Michael Stollenz; Deeb Taher; Nattamai Bhuvanesh; Joseph H. Reibenspies; Zuzana Baranova; John A. Gladysz
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16053
a	47.793 ± 0.003 Å
b	13.1566 ± 0.0009 Å
c	17.5594 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	11041.2 ± 1.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118013.cif
169890	2015-10-30	cif/ Adding structures of 7118012, 7118013, 7118014 via cif-deposit CGI script.	7118013.cif