Crystallography Open Database

Information card for entry 1564315

Preview

Coordinates	1564315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N3 O3
Calculated formula	C7 H7 N3 O3
SMILES	c1(ccc(cc1)NNC=O)N(=O)=O
Title of publication	Gas-Phase UV Spectroscopy of Chemical Intermediates Produced in Solution: Oxidation Reactions of Phenylhydrazines by DDQ.
Authors of publication	Machida, Shiori; Kida, Motoki; Muramatsu, Satoru; Hirao, Takehiro; Haino, Takeharu; Inokuchi, Yoshiya
Journal of publication	The journal of physical chemistry. A
Year of publication	2021
Journal volume	125
Journal issue	31
Pages of publication	6697 - 6702
a	10.2828 ± 0.0016 Å
b	9.526 ± 0.0015 Å
c	7.9993 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	783.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268480 (current)	2021-09-04	cif/ Updating files of 1564315 Original log message: Adding full bibliography for 1564315.cif.	1564315.cif
267897	2021-08-03	cif/ Adding structures of 1564315 via cif-deposit CGI script.	1564315.cif