Crystallography Open Database

Information card for entry 4117427

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Coordinates	4117427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.47 H52.7575 Cl6.65 N7.1375 O1.4 Pd3
Calculated formula	C49.232 H42 Cl6.649 N7.1375 O1.164 Pd3
SMILES	[Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.O.N#CC.N#CC.Clc1cc(ccc1)C.Clc1cc(ccc1)[C@@H](O)C
Title of publication	Metal-Macrocycle Framework (MMF): Supramolecular Nano-Channel Surfaces with Shape Sorting Capability
Authors of publication	Shohei Tashiro; Ryou Kubota; Mitsuhiko Shionoya
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2461 - 2464
a	14.3425 ± 0.0003 Å
b	52.8215 ± 0.0011 Å
c	19.705 ± 0.0004 Å
α	90°
β	90.8605 ± 0.0007°
γ	90°
Cell volume	14926.7 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.2599
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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