Crystallography Open Database

Information card for entry 1559309

Preview

Coordinates	1559309.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PyN
Formula	C73 H100 B N9 O4 Zn
Calculated formula	C73 H100 B N9 O4 Zn
SMILES	[Zn]123(Oc4c(O1)c(cc(c4)c1ncc(cc1)C1=N(=O)C(C)(C)C([N]1=O)(C)C)C(C)(C)C)[n]1n(c(cc1c1ccc(cc1)C(C)C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C.CCCCCC.CCCCCC
Title of publication	Transferrable property relationships between magnetic exchange coupling and molecular conductance
Authors of publication	Kirk, Martin L.; Dangi, Ranjana; Habel-Rodriguez, Diana; Yang, Jing; Shultz, David A.; Zhang, Jinyuan
Journal of publication	Chemical Science
Year of publication	2020
a	17.5685 ± 0.0015 Å
b	17.859 ± 0.0015 Å
c	22.7631 ± 0.0018 Å
α	90°
β	105.077 ± 0.003°
γ	90°
Cell volume	6896.2 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.1103
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
258263 (current)	2020-10-09	cif/ Adding structures of 1559308, 1559309 via cif-deposit CGI script.	1559309.cif