Crystallography Open Database

Information card for entry 7122373

Preview

Coordinates	7122373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 F3 N3 O3 S
Calculated formula	C31 H20 F3 N O4 S
Title of publication	A new class of N-doped ionic PAHs via intramolecular [4+2]-cycloaddition between arylpyridines and alkynes.
Authors of publication	Mule, Ravindra D.; Shaikh, Aslam C.; Gade, Amol B.; Patil, Nitin T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	84
Pages of publication	11909 - 11912
a	9.0551 ± 0.0003 Å
b	29.5519 ± 0.0009 Å
c	20.7844 ± 0.0006 Å
α	90°
β	99.425 ± 0.003°
γ	90°
Cell volume	5486.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.201
Weighted residual factors for all reflections included in the refinement	0.2198
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228479 (current)	2019-11-17	cif/ Updating files of 7122372, 7122373 Original log message: Adding full bibliography for 7122372--7122373.cif.	7122373.cif
211161	2018-09-26	cif/ Adding structures of 7122372, 7122373 via cif-deposit CGI script.	7122373.cif