Crystallography Open Database

Information card for entry 1551631

Preview

Coordinates	1551631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H31 Cl2 N3 O S3
Calculated formula	C12 H30 Cl2 N3 O S3
SMILES	[Cl-].[Cl-].O.SCC[NH+]1CCN(CC[NH+](CC1)CCS)CCS
Title of publication	Synthesis and Crystal Structure of 1,4,7-Tris(2-mercaptoethyl)-1,4,7-triazacyclononane
Authors of publication	MIKURIYA, Masahiro; MIYOSHI, Kazufumi; KURANO, Shuhei; TAGUCHI, Jun; KOTERA, Takanori; YOSHIOKA, Daisuke
Journal of publication	X-ray Structure Analysis Online
Year of publication	2015
Journal volume	31
Journal issue	0
Pages of publication	59
a	9.9553 ± 0.0013 Å
b	13.7164 ± 0.0019 Å
c	14.724 ± 0.002 Å
α	90°
β	102.528 ± 0.002°
γ	90°
Cell volume	1962.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
216242 (current)	2019-06-20	cif/ Adding structures of 1551631 via cif-deposit CGI script.	1551631.cif