Crystallography Open Database

Information card for entry 7703683

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Structure parameters

Formula	C29 H59 B2 N P2
Calculated formula	C29 H59 B2 N P2
SMILES	[P@]1(Cc2nc(ccc2)C[P@](C(C)(C)C)(CCCCCCCCCCCCCC1)[BH3])(C(C)(C)C)[BH3].[P@@]1(Cc2nc(ccc2)C[P@@](C(C)(C)C)(CCCCCCCCCCCCCC1)[BH3])(C(C)(C)C)[BH3]
Title of publication	Synthesis and rhodium complexes of macrocyclic PNP and PONOP pincer ligands.
Authors of publication	Hood, Thomas M.; Gyton, Matthew R.; Chaplin, Adrian B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	7
Pages of publication	2077 - 2086
a	12.36586 ± 0.00011 Å
b	26.05266 ± 0.00018 Å
c	11.08994 ± 0.0001 Å
α	90°
β	114.209 ± 0.0011°
γ	90°
Cell volume	3258.57 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0515
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7703683.cif
248777	2020-03-04	cif/ Adding structures of 7703683, 7703684, 7703685, 7703686, 7703687 via cif-deposit CGI script.	7703683.cif