Crystallography Open Database

Information card for entry 2108313

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Structure parameters

Formula	C14 H9 Br F3 N O
Calculated formula	C14 H9 Br F3 N O
SMILES	Brc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
Title of publication	Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides
Authors of publication	Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	4.8588 ± 0.0004 Å
b	4.9939 ± 0.0004 Å
c	26.0286 ± 0.0019 Å
α	90°
β	91.448 ± 0.005°
γ	90°
Cell volume	631.37 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
212032 (current)	2018-11-17	cif/ hkl/ Adding structures of 2108301, 2108302, 2108303, 2108304, 2108305, 2108306, 2108307, 2108308, 2108309, 2108310, 2108311, 2108312, 2108313, 2108314, 2108315, 2108316, 2108317, 2108318, 2108319, 2108320, 2108321, 2108322, 2108323 via cif-deposit CGI script.	2108313.cif 2108313.hkl