Crystallography Open Database

Information card for entry 4125397

Preview

Coordinates	4125397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.38 H32.5 B N4 O6.38
Calculated formula	C21.375 H32.5 B N4 O6.375
Title of publication	Fast Diazaborine Formation of Semicarbazide Enables Facile Labeling of Bacterial Pathogens.
Authors of publication	Bandyopadhyay, Anupam; Cambray, Samantha; Gao, Jianmin
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	871 - 878
a	11.1773 ± 0.0005 Å
b	12.6727 ± 0.0006 Å
c	18.2164 ± 0.0011 Å
α	100.992 ± 0.004°
β	97.611 ± 0.004°
γ	91.693 ± 0.003°
Cell volume	2506.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.125
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2604
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193506 (current)	2017-03-04	cif/ Updating files of 4125397 Original log message: Adding full bibliography for 4125397.cif.	4125397.cif
189771	2017-01-04	cif/ Adding structures of 4125397 via cif-deposit CGI script.	4125397.cif