Crystallography Open Database

Information card for entry 1558346

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Structure parameters

Formula	C44 H38 B N11 S Zn
Calculated formula	C44 H38 B N11 S Zn
SMILES	[Zn]123(n4nnnc4c4sc5c([n]14)cccc5)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(c2ccccc2)cc1C.c1ccccc1
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	11.4626 ± 0.0011 Å
b	24.908 ± 0.003 Å
c	14.0421 ± 0.0015 Å
α	90°
β	92.074 ± 0.004°
γ	90°
Cell volume	4006.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0807
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558346.cif
253225	2020-06-18	cif/ Adding structures of 1558333, 1558334, 1558335, 1558336, 1558337, 1558338, 1558339, 1558340, 1558341, 1558342, 1558343, 1558344, 1558345, 1558346, 1558347, 1558348, 1558349, 1558350, 1558351, 1558352, 1558353, 1558354, 1558355, 1558356, 1558357 via cif-deposit CGI script.	1558346.cif