Crystallography Open Database

Information card for entry 1569101

Preview

Coordinates	1569101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MR-360
Formula	C30 H58 N6 S2 Si
Calculated formula	C30 H58 N6 S2 Si
SMILES	S=C1N(C([Si](N(CC)CC)(N(CC)CC)C2N(C(=S)N(C=2)CCCC)CCCC)=CN1CCCC)CCCC
a	14.2995 ± 0.0007 Å
b	19.0824 ± 0.0006 Å
c	26.3974 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7203 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
283668 (current)	2023-05-11	cif/ Adding structures of 1569096, 1569097, 1569098, 1569099, 1569100, 1569101 via cif-deposit CGI script.	1569101.cif