Crystallography Open Database

Information card for entry 4038252

Preview

Coordinates	4038252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H11 Cl N2 O2
Calculated formula	C6 H9 Cl N2 O2
SMILES	Cl/C(=C(\N=O)CCCC)N=O
Title of publication	Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
Authors of publication	Matsubara, Ryosuke; Ando, Akihiro; Hasebe, Hayu; Kim, Hojin; Tsuneda, Takao; Hayashi, Masahiko
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	9
Pages of publication	5959 - 5972
a	5.36 ± 0.007 Å
b	9.166 ± 0.014 Å
c	18.17 ± 0.03 Å
α	94.47 ± 0.03°
β	94.802 ± 0.014°
γ	101.15 ± 0.016°
Cell volume	869 ± 2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.4165
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251478 (current)	2020-05-04	cif/ Updating files of 4038245, 4038246, 4038247, 4038248, 4038249, 4038250, 4038251, 4038252, 4038253 Original log message: Adding full bibliography for 4038245--4038253.cif.	4038252.cif
250734	2020-04-14	cif/ Adding structures of 4038252 via cif-deposit CGI script.	4038252.cif