Crystallography Open Database

Information card for entry 1548219

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Coordinates	1548219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Cd N3 O5
Calculated formula	C27 H23 Cd N3 O5
Title of publication	Supramolecular-jack-like guest in ultramicroporous crystal for exceptional thermal expansion behaviour
Authors of publication	Hao-Long Zhou; Yue-Biao Zhang; Jie-Peng Zhang; Xiao-Ming Chen
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	6917
a	9.7055 ± 0.00015 Å
b	17.8498 ± 0.0003 Å
c	14.7845 ± 0.0003 Å
α	90°
β	94.7485 ± 0.0015°
γ	90°
Cell volume	2552.49 ± 0.08 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
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	0.041
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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