Crystallography Open Database

Information card for entry 1559731

Preview

Coordinates	1559731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.17 H44.33 N4 O P Zn
Calculated formula	C55.1669 H44.3336 N4 O P Zn
Title of publication	A chiroptical approach for the absolute stereochemical determination of <i>P</i>-stereogenic centers.
Authors of publication	Chakraborty, Debarshi; Gholami, Hadi; Sarkar, Aritra; Joyce, Leo A.; Jackson, James E.; Borhan, Babak
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	5
Pages of publication	1750 - 1755
a	28.129 ± 0.0008 Å
b	28.129 ± 0.0008 Å
c	10.2773 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	7042.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.198
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2059
Weighted residual factors for all reflections included in the refinement	0.2611
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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