Crystallography Open Database

Information card for entry 4120364

4120363 << 4120364 >> 4120365

Preview

Coordinates	4120364.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	M12L24 sphere 2a from ligand 1a and Pd2+
Formula	C456 H264 B20 F54 N72 O12.4 Pd12
Calculated formula	C456 H264 B20 F54 N72 O12.4 Pd12
Title of publication	M12L24 Spheres with Endo and Exo Coordination Sites: Scaffolds for Non-Covalent Functionalization
Authors of publication	Kate Harris; Qing-Fu Sun; Sota Sato; Makoto Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12497 - 12499
a	47.453 ± 0.01 Å
b	48.537 ± 0.01 Å
c	38.13 ± 0.008 Å
α	90°
β	127.68 ± 0.03°
γ	90°
Cell volume	69506 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.2366
Residual factor for significantly intense reflections	0.2149
Weighted residual factors for significantly intense reflections	0.5329
Weighted residual factors for all reflections included in the refinement	0.5562
Goodness-of-fit parameter for all reflections included in the refinement	2.561
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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