Crystallography Open Database

Information card for entry 1558352

Preview

Coordinates	1558352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 B N11 O Zn
Calculated formula	C38 H32 B N11 O Zn
SMILES	[Zn]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]2c(c2ccccc2)cc3C)n2[n]1c(c1ccccc1)cc2C)n1nnnc1c1noc2ccccc12
Title of publication	Effect of Heterocycle Content on Metal Binding Isostere Coordination
Authors of publication	Dick, Benjamin L.; Patel, Ashay; Cohen, Seth M.
Journal of publication	Chemical Science
Year of publication	2020
a	11.466 ± 0.0005 Å
b	12.2164 ± 0.0005 Å
c	12.9213 ± 0.0005 Å
α	95.393 ± 0.001°
β	104.423 ± 0.001°
γ	100.415 ± 0.001°
Cell volume	1705.55 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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