Crystallography Open Database

Information card for entry 4027018

Preview

Coordinates	4027018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137 H155 Cl3 N4 O16
Calculated formula	C137 H155 Cl3 N4 O16
Title of publication	Synthesis of 9,10-Bis-ketoenaminoanthryl and 9,10-Bis-isoxazolylanthryl Linked Biscalix[4]arenes: Atropisomers and Molecular Recognitions
Authors of publication	Chia-Chen Tsai; I-Ting Ho; Jean-Ho Chu; Li-Ching Shen; Shou-Ling Huang; Wen-Sheng Chung
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2254 - 2262
a	11.943 ± 0.0008 Å
b	16.0684 ± 0.001 Å
c	16.8946 ± 0.0008 Å
α	82.311 ± 0.004°
β	81.842 ± 0.005°
γ	78.038 ± 0.005°
Cell volume	3121.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.138
Residual factor for significantly intense reflections	0.1173
Weighted residual factors for significantly intense reflections	0.3066
Weighted residual factors for all reflections included in the refinement	0.3222
Goodness-of-fit parameter for all reflections included in the refinement	2.333
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027018.cif
81086	2013-04-14	cif/ Adding structures of 4027018 via cif-deposit CGI script.	4027018.cif