Crystallography Open Database

Information card for entry 1554804

Preview

Coordinates	1554804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 B2 Fe P
Calculated formula	C40 H43 B2 Fe P
SMILES	[BH3][P@@]([c]12[cH]3[Fe]4567892([cH]1[cH]9[cH]38)[cH]1[cH]4[cH]5[cH]6[cH]71)(c1ccccc1B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1
Title of publication	Efficient synthesis of (P-chirogenic) o-boronated phosphines from sec-phosphine boranes.
Authors of publication	Bayardon, Jérôme; Bernard, Julie; Rémond, Emmanuelle; Rousselin, Yoann; Malacea-Kabbara, Raluca; Jugé, Sylvain
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1216 - 1219
a	10.3874 ± 0.0006 Å
b	17.4963 ± 0.001 Å
c	18.3521 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3335.3 ± 0.3 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα~1~
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238127 (current)	2019-11-24	cif/ Adding structures of 1554802, 1554803, 1554804 via cif-deposit CGI script.	1554804.cif