Crystallography Open Database

Information card for entry 8104718

Preview

Coordinates	8104718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 B N2 O2
Calculated formula	C18 H15 B N2 O2
Title of publication	The crystal structure of methyl 4-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)benzoate, C18H15BN2O2
Authors of publication	Ren, Huaping; Miao, Zong-Cheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	807 - 808
a	6.8522 ± 0.0009 Å
b	8.4333 ± 0.0011 Å
c	13.1908 ± 0.0018 Å
α	90°
β	95.88 ± 0.005°
γ	90°
Cell volume	758.24 ± 0.17 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8104718.html