Crystallography Open Database

Information card for entry 4036508

Preview

Coordinates	4036508.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-Biphenyl-2,2'-diamine bis(trifluoromethylacetamide)
Formula	C16 H10 F6 N2 O2
Calculated formula	C16 H10 F6 N2 O2
Title of publication	Computational and DNMR Analysis of the Conformational Isomers and Stereodynamics of Secondary 2,2'-Bisanilides.
Authors of publication	Mazzanti, Andrea; Chiarucci, Michel; Prati, Luca; Bentley, Keith W.; Wolf, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	89 - 99
a	13.1234 ± 0.0004 Å
b	15.3338 ± 0.0004 Å
c	16.3896 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3298.11 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
276330 (current)	2022-06-28	cif/4/03/65/ Corrected the value of the '_chemical_name_systematic' data item and removed the '_chemical_name_common' data item that had an uninformative value from entries 4036506-4036509.	4036508.cif
234791	2019-11-23	cif/ Adding structures of 4036508 via cif-deposit CGI script.	4036508.cif