Crystallography Open Database

Information card for entry 4031533

Preview

Coordinates	4031533.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C15Npcage
Formula	C55 H96 Si2
Calculated formula	C55 H96 Si2
Title of publication	1,4-Naphthalenediyl-Bridged Molecular Gyrotops: Rotation of the Rotor and Fluorescence in Solution.
Authors of publication	Nishiyama, Yohei; Inagaki, Yusuke; Yamaguchi, Kentaro; Setaka, Wataru
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	9959 - 9966
a	22.779 ± 0.006 Å
b	12.654 ± 0.003 Å
c	18.025 ± 0.005 Å
α	90°
β	90.008 ± 0.004°
γ	90°
Cell volume	5196 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1453
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.2935
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	4031533.cif
170089	2015-11-06	cif/ Updating files of 4031533, 4031534 Original log message: Adding full bibliography for 4031533--4031534.cif.	4031533.cif
159062	2015-10-01	cif/ Adding structures of 4031533 via cif-deposit CGI script.	4031533.cif