Crystallography Open Database

Information card for entry 1575895

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Coordinates	1575895.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DPP-Q-1
Formula	C248 H232 Cl24 N8
Calculated formula	C240 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	20.8178 ± 0.0018 Å
b	22.433 ± 0.002 Å
c	32.586 ± 0.003 Å
α	101.552 ± 0.006°
β	96.617 ± 0.005°
γ	113.548 ± 0.005°
Cell volume	13341 ± 2 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2707
Residual factor for significantly intense reflections	0.1672
Weighted residual factors for significantly intense reflections	0.3591
Weighted residual factors for all reflections included in the refinement	0.4284
Goodness-of-fit parameter for all reflections included in the refinement	0.864
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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