Crystallography Open Database

Information card for entry 1569037

Preview

Coordinates	1569037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 Br N S3
Calculated formula	C15 H22 Br N S3
SMILES	Brc1c(CN2CCSCCSCCSCC2)cccc1
Title of publication	Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3)
Authors of publication	Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	4
Pages of publication	616
a	8.0769 ± 0.0006 Å
b	8.5225 ± 0.0006 Å
c	12.5476 ± 0.0009 Å
α	99.941 ± 0.006°
β	96.608 ± 0.006°
γ	93.121 ± 0.006°
Cell volume	842.66 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.047
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
283522 (current)	2023-05-05	cif/ Adding structures of 1569037 via cif-deposit CGI script.	1569037.cif