Crystallography Open Database

Information card for entry 1575897

Preview

Coordinates	1575897.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DPP-Q-C60
Formula	C480 H224 N8
Calculated formula	C480 H224 N8
Title of publication	Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible conformations resembling cycloalkanes
Authors of publication	Qiu, Shuhai; Zhang, Li; Qu, Da-Hui; Wang, Zhaohui
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	43
Pages of publication	20464 - 20472
a	47.414 ± 0.005 Å
b	19.421 ± 0.002 Å
c	46.795 ± 0.006 Å
α	90°
β	104.412 ± 0.005°
γ	90°
Cell volume	41734 ± 8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2022
Residual factor for significantly intense reflections	0.1694
Weighted residual factors for significantly intense reflections	0.3365
Weighted residual factors for all reflections included in the refinement	0.3548
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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