Crystallography Open Database

Information card for entry 4089644

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Structure parameters

Formula	C20 H42 B2 P2
Calculated formula	C20 H42 B2 P2
SMILES	[P](C(C)C)(Cc1c(cccc1)C[P](C(C)C)([BH3])C(C)C)(C(C)C)[BH3]
Title of publication	Synthesis and Structural Characterization of Phosphine–Borane-Stabilized Dicarbanions with either Rigid or Flexible Spacers
Authors of publication	Izod, Keith; Dixon, Casey M.; McMeekin, Emma; Rodgers, Lee; Harrington, Ross W.; Baisch, Ulrich
Journal of publication	Organometallics
Year of publication	2013
Journal volume	33
Journal issue	1
Pages of publication	378
a	13.4679 ± 0.0006 Å
b	12.2233 ± 0.0004 Å
c	15.1681 ± 0.0007 Å
α	90°
β	110.407 ± 0.005°
γ	90°
Cell volume	2340.29 ± 0.18 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
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	0.0389
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4089644.cif
243713	2019-11-26	cif/ Adding structures of 4089644, 4089645, 4089646, 4089647, 4089648, 4089649, 4089650, 4089651, 4089652 via cif-deposit CGI script.	4089644.cif