Crystallography Open Database

Information card for entry 1576413

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Coordinates	1576413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H90 N22 O22 Pd2
Calculated formula	C86 H65 N17 O17 Pd2
Title of publication	Conformational Adaptability Enabled Higher-Order Self-Sorting Processes in Coordination Cages
Authors of publication	Parbin, Minaz; Sivalingam, Vellaiyadevan; Venkatachalam, Ramkumar; Chand, Dillip Kumar
Journal of publication	Chemical Science
Year of publication	2026
a	35.3355 ± 0.0018 Å
b	21.0797 ± 0.001 Å
c	12.7746 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9515.3 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.1689
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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