Crystallography Open Database

Information card for entry 7058505

Preview

Coordinates	7058505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H50 N10 O12 S4
Calculated formula	C43 H50 N10 O12 S4
Title of publication	Saccharin guanidination via facile three-component “two saccharins-one dialkylcyanamide” integration
Authors of publication	Dubovtsev, Alexey Yu.; Ivanov, Daniil M.; Dabranskaya, Uladzislava; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	27
Pages of publication	10685
a	8.0019 ± 0.0004 Å
b	15.8441 ± 0.0008 Å
c	20.2939 ± 0.0009 Å
α	84.309 ± 0.004°
β	84.453 ± 0.004°
γ	80.817 ± 0.004°
Cell volume	2518.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0643
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224707 (current)	2019-11-08	cif/ Updating files of 7058503, 7058504, 7058505 Original log message: Adding full bibliography for 7058503--7058505.cif.	7058505.cif
216095	2019-06-19	cif/ Adding structures of 7058503, 7058504, 7058505 via cif-deposit CGI script.	7058505.cif