Crystallography Open Database

Information card for entry 7051263

Preview

Coordinates	7051263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N3 O10 S
Calculated formula	C29 H21 N3 O10 S
Title of publication	1,3,5-Triaroylbenzenes as versatile inclusion hosts via C‒H···O hydrogen bonding
Authors of publication	Christopher Pigge, F.; Zheng, Zhanmiao; Rath, Nigam P.
Journal of publication	New Journal of Chemistry
Year of publication	2000
Journal volume	24
Journal issue	4
Pages of publication	183
a	12.8116 ± 0.0002 Å
b	12.1494 ± 0.0002 Å
c	18.2432 ± 0.0002 Å
α	90°
β	107.197 ± 0.001°
γ	90°
Cell volume	2712.67 ± 0.07 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7051263.html