Crystallography Open Database

Information card for entry 1558336

Preview

Coordinates	1558336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H39 B N10 O3.5 Zn
Calculated formula	C40.5 H39 B N10 O3.5 Zn
SMILES	[Zn]123(N4C(=NOC4=O)c4[n]3[nH]c3c4cccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C.OC.OC
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	22.1038 ± 0.0007 Å
b	18.2437 ± 0.0006 Å
c	20.8443 ± 0.0007 Å
α	90°
β	110.728 ± 0.001°
γ	90°
Cell volume	7861.5 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
253225 (current)	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.	1558336.cif