Crystallography Open Database

Information card for entry 4517844

Preview

Coordinates	4517844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 N2
Calculated formula	C9 H6 N2
Title of publication	Structure and Morphology of Indole Analogue Crystals.
Authors of publication	Pisarek, Joanna; Malinska, Maura
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	28
Pages of publication	17141 - 17151
a	3.87758 ± 0.00014 Å
b	7.6453 ± 0.0003 Å
c	23.7995 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	705.54 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254764 (current)	2020-08-04	cif/ Updating files of 4517840, 4517841, 4517842, 4517843, 4517844, 4517845, 4517846 Original log message: Adding full bibliography for 4517840--4517846.cif.	4517844.cif
254120	2020-07-09	cif/ Adding structures of 4517840, 4517841, 4517842, 4517843, 4517844, 4517845, 4517846 via cif-deposit CGI script.	4517844.cif