Crystallography Open Database

Information card for entry 7157470

Preview

Coordinates	7157470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br N O2
Calculated formula	C14 H10 Br N O2
SMILES	Brc1c2cccc3C(=O)N(CC)C(=O)c(cc1)c23
Title of publication	Fluorescent supramolecular hierarchical self-assemblies from glycosylated 4-amino- and 4-bromo-1,8-naphthalimides.
Authors of publication	Calatrava-Pérez, Elena; Acherman, Stefan; Stricker, Lucas; McManus, Gavin; Delente, Jason; Lynes, Amy D.; Henwood, Adam F.; Lovitt, June I.; Hawes, Chris S.; Byrne, Kevin; Schmitt, Wolfgang; Kotova, Oxana; Gunnlaugsson, Thorfinnur; Scanlan, Eoin M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	18
Pages of publication	3475 - 3480
a	13.7872 ± 0.0009 Å
b	11.4491 ± 0.0007 Å
c	7.3967 ± 0.0005 Å
α	90°
β	101.273 ± 0.003°
γ	90°
Cell volume	1145.05 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
252925 (current)	2020-06-05	cif/ Updating files of 7157470, 7157471, 7157472 Original log message: Adding full bibliography for 7157470--7157472.cif.	7157470.cif
250878	2020-04-17	cif/ Adding structures of 7157470, 7157471, 7157472 via cif-deposit CGI script.	7157470.cif