Crystallography Open Database

Information card for entry 7232059

7232058 << 7232059 >> 7232060

Preview

Coordinates	7232059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N3 O3
Calculated formula	C10 H11 N3 O3
Title of publication	Substituent effects in solid-state assembly of activated benzotriazoles
Authors of publication	Wenholz, Daniel S.; Bhadbhade, Mohan; Kandemir, Hakan; Ho, Junming; Kumar, Naresh; Black, David StC.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	5
Pages of publication	835
a	9.9817 ± 0.0012 Å
b	6.6498 ± 0.0008 Å
c	15.4052 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1022.5 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
223552 (current)	2019-11-07	cif/ Updating files of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 Original log message: Adding full bibliography for 7232053--7232059.cif.	7232059.cif
212741	2018-12-22	cif/ Adding structures of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 via cif-deposit CGI script.	7232059.cif