Crystallography Open Database

Information card for entry 4087523

Preview

Coordinates	4087523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 B N3 O3 Tl
Calculated formula	C30 H47 B N3 O3 Tl
SMILES	[Tl]12[N]3[C@H](C(C)(C)OC=3[B](C3=[N]1[C@H](C(C)(C)O3)C(C)C)(C1=[N]2[C@H](C(C)(C)O1)C(C)C)c1ccccc1)C(C)C
Title of publication	Organometallic Complexes of Bulky, Optically Active, C3-Symmetric Tris(4S-isopropyl-5,5-dimethyl-2-oxazolinyl)phenylborate (ToP*)
Authors of publication	Xu, Songchen; Magoon, Yitzhak; Reinig, Regina R.; Schmidt, Bradley M.; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3508
a	11.7724 ± 0.0006 Å
b	16.1092 ± 0.0009 Å
c	17.018 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3227.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0232
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236838 (current)	2019-11-24	cif/ Adding structures of 4087523, 4087524, 4087525, 4087526, 4087527 via cif-deposit CGI script.	4087523.cif