Crystallography Open Database

Information card for entry 1554803

Preview

Coordinates	1554803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 B2 Fe O2 P
Calculated formula	C28 H33 B2 Fe O2 P
SMILES	B1(OC(C)(C)C(O1)(C)C)c1c([P@@]([c]23[cH]4[Fe]56789%103([cH]3[cH]5[cH]6[cH]7[cH]%103)[cH]2[cH]9[cH]48)(c2ccccc2)[BH3])cccc1
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	12.674 ± 0.002 Å
b	9.2986 ± 0.0014 Å
c	12.919 ± 0.002 Å
α	90°
β	113.497 ± 0.006°
γ	90°
Cell volume	1396.3 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0613
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
238127 (current)	2019-11-24	cif/ Adding structures of 1554802, 1554803, 1554804 via cif-deposit CGI script.	1554803.cif