Crystallography Open Database

Information card for entry 4129686

Preview

Coordinates	4129686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 N3 O4 Ti
Calculated formula	C34 H33 N3 O4 Ti
SMILES	[Ti]12345Oc6c(C([NH]4[C@@H]4CCCC[C@H]4[NH]5C(c4ccccc4O2)c2ccccc2O3)c2ccccc2O1)cccc6.CC#N
Title of publication	(1)H NMR chiral analysis of charged molecules via ion pairing with aluminum complexes.
Authors of publication	Seo, Min-Seob; Kim, Hyunwoo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	44
Pages of publication	14190 - 14195
a	13.3617 ± 0.001 Å
b	13.3617 ± 0.001 Å
c	16.3676 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2922.2 ± 0.4 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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