Crystallography Open Database

Information card for entry 1546182

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Structure parameters

Common name	TP-DCM
Formula	C65 H74 B N9 O4 S Zn
Calculated formula	C65 H74 B N9 O4 S Zn
SMILES	[Zn]123(Oc4c(O1)c(cc(c4)c1sc(cc1)c1ccc(nc1)C1=N(=O)C(C([N]1=O)(C)C)(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
Title of publication	Heterospin biradicals provide insight into molecular conductance and rectification
Authors of publication	Kirk, Martin L.; Shultz, David A.; Zhang, Jinyuan; Dangi, Ranjana; Ingersol, Laura; Yang, Jing; Finney, Nathaniel S.; Sommer, Roger D.; Wojtas, Lukasz
Journal of publication	Chem. Sci.
Year of publication	2017
a	22.0024 ± 0.0013 Å
b	16.5492 ± 0.0012 Å
c	21.1852 ± 0.0008 Å
α	90°
β	112.792 ± 0.002°
γ	90°
Cell volume	7111.7 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0673
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546182.cif
197135	2017-06-02	cif/ Adding structures of 1546181, 1546182 via cif-deposit CGI script.	1546182.cif