Crystallography Open Database

Information card for entry 1544386

Preview

Coordinates	1544386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cycloelatanene B with ZnI2-TPT crystalline sponge
Formula	C118.68 H134.52 Br0.86 Cl0.86 I12 N24 O1.71 Zn6
Calculated formula	C118.68 H134.52 Br0.8549 Cl0.8549 I12 N24 O1.7098 Zn6
Title of publication	Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method
Authors of publication	Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1547
a	35.2593 ± 0.0005 Å
b	14.8434 ± 0.0001 Å
c	31.0697 ± 0.0004 Å
α	90°
β	101.611 ± 0.001°
γ	90°
Cell volume	15928.1 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191509 (current)	2017-02-04	cif/ Updating files of 1544385, 1544386 Original log message: Adding full bibliography for 1544385--1544386.cif.	1544386.cif
187639	2016-10-28	cif/ Adding structures of 1544385, 1544386 via cif-deposit CGI script.	1544386.cif