Crystallography Open Database

Information card for entry 7700258

Preview

Coordinates	7700258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H90 B60 Cl18 N12 O7 S6
Calculated formula	C35.996 H89.996 B60 Cl17.988 N12 O7 S6
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	20.6173 ± 0.0007 Å
b	40.52 ± 0.001 Å
c	13.1075 ± 0.0003 Å
α	90°
β	99.327 ± 0.003°
γ	90°
Cell volume	10805.4 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2332
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7700258.cif
215991	2019-06-15	cif/ Adding structures of 7700257, 7700258, 7700259, 7700260, 7700261, 7700262, 7700263 via cif-deposit CGI script.	7700258.cif