Crystallography Open Database

Information card for entry 7700259

Preview

Coordinates	7700259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H22 B20 Cl N3 S2
Calculated formula	C6.997 H22 B20 Cl N3 S2
Title of publication	Modular triazine-based carborane-containing carboxylic acids - synthesis and characterisation of potential boron neutron capture therapy agents made of readily accessible building blocks.
Authors of publication	Kellert, Martin; Worm, Dennis J.; Hoppenz, Paul; Sárosi, Menyhárt B; Lönnecke, Peter; Riedl, Bernd; Koebberling, Johannes; Beck-Sickinger, Annette G; Hey-Hawkins, Evamarie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	29
Pages of publication	10834 - 10844
a	13.5287 ± 0.0004 Å
b	14.1168 ± 0.0004 Å
c	12.4964 ± 0.0005 Å
α	90°
β	98.178 ± 0.003°
γ	90°
Cell volume	2362.32 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
223746 (current)	2019-11-07	cif/ Updating files of 7700257, 7700258, 7700259, 7700260, 7700261, 7700262, 7700263 Original log message: Adding full bibliography for 7700257--7700263.cif.	7700259.cif
215991	2019-06-15	cif/ Adding structures of 7700257, 7700258, 7700259, 7700260, 7700261, 7700262, 7700263 via cif-deposit CGI script.	7700259.cif