Crystallography Open Database

Information card for entry 1574027

Preview

Coordinates	1574027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 B Br N2
Calculated formula	C16 H12 B Br N2
SMILES	Brc1ccc(cc1)B1Nc2c3c(N1)cccc3ccc2
Title of publication	Mechanistic investigation on cellular internalization triggering structure-induced conformational modulation of boron-nitrogen luminogens.
Authors of publication	Parui, Retwik; Roy, Hirakjyoti; Meher, Niranjan; Ghosh, Siddhartha Sankar; Iyer, Parameswar Krishnan
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	6023 - 6034
a	12.963 ± 0.009 Å
b	6.412 ± 0.004 Å
c	16.767 ± 0.011 Å
α	90°
β	92.356 ± 0.019°
γ	90°
Cell volume	1392.5 ± 1.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
298831 (current)	2025-04-05	cif/ Updating files of 1574024, 1574025, 1574026, 1574027, 1574028 Original log message: Adding full bibliography for 1574024--1574028.cif.	1574027.cif
297925	2025-03-01	cif/ Adding structures of 1574024, 1574025, 1574026, 1574027, 1574028 via cif-deposit CGI script.	1574027.cif