Crystallography Open Database

Information card for entry 7239921

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Structure parameters

Formula	C17 H10 N2 O2
Calculated formula	C17 H10 N2 O2
Title of publication	Straightening Out Halogen Bonds
Authors of publication	Setter, Caitlin J.; Whittaker, Jacob J.; Brock, Aidan J.; Arachchige, Kasun; McMurtrie, John; Clegg, Jack Kay; Pfrunder, Michael Craig
Journal of publication	CrystEngComm
Year of publication	2020
a	7.136 ± 0.0014 Å
b	12.568 ± 0.003 Å
c	14.975 ± 0.003 Å
α	90°
β	94.29 ± 0.03°
γ	90°
Cell volume	1339.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.1153
Residual factor for significantly intense reflections	0.1062
Weighted residual factors for significantly intense reflections	0.3106
Weighted residual factors for all reflections included in the refinement	0.3161
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239921.cif
248065	2020-02-12	cif/ Adding structures of 7239919, 7239920, 7239921 via cif-deposit CGI script.	7239921.cif