Crystallography Open Database

Information card for entry 4089648

Preview

Coordinates	4089648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H104 B2 Li2 N4 P2
Calculated formula	C58 H104 B2 Li2 N4 P2
SMILES	[P]([BH3])(C(c1ccccc1C([P]([BH3])(C1CCCCC1)C1CCCCC1)[Li]1[N](C)(C)CC[N]1(C)C)[Li]1[N](C)(C)CC[N]1(C)C)(C1CCCCC1)C1CCCCC1.Cc1ccccc1.Cc1ccccc1
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	12.1193 ± 0.0005 Å
b	17.3072 ± 0.0005 Å
c	15.3776 ± 0.0007 Å
α	90°
β	112.794 ± 0.005°
γ	90°
Cell volume	2973.6 ± 0.2 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
243713 (current)	2019-11-26	cif/ Adding structures of 4089644, 4089645, 4089646, 4089647, 4089648, 4089649, 4089650, 4089651, 4089652 via cif-deposit CGI script.	4089648.cif