Crystallography Open Database

Information card for entry 7024144

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Structure parameters

Formula	C34 H46 B2 N10 Na2 O2 S6
Calculated formula	C34 H46 B2 N10 Na2 O2 S6
SMILES	[Na]12([S]=C3N([BH]([n]4c([S]1[Na]1([S]=C5N([BH]([n]6c([S]21)cccc6)N1C(=S)N(C=C1)C)C=CN5C)[O]1CCCC1)cccc4)N1C(=S)N(C=C1)C)C=CN3C)[O]1CCCC1
Title of publication	A new hybrid scorpionate ligand: a study of the metal-boron bond within metallaboratrane complexes.
Authors of publication	Owen, Gareth R.; Gould, P. Hugh; Charmant, Jonathan P. H.; Hamilton, Alex; Saithong, Saowanit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	392 - 400
a	7.988 ± 0.0001 Å
b	25.7781 ± 0.0004 Å
c	10.4744 ± 0.0002 Å
α	90°
β	97.875 ± 0.001°
γ	90°
Cell volume	2136.5 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0682
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7024144.cif
179946	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/41.	7024144.cif
92203	2014-01-12	cif/ Adding structures of 7024142, 7024143, 7024144 via cif-deposit CGI script.	7024144.cif