Crystallography Open Database

Information card for entry 7248340

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Coordinates	7248340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H26 N2 O5 S
Calculated formula	C14 H26 N2 O5 S
Title of publication	Thermal fluctuation-induced selective CO2 uptake of seemingly nonporous N,C-protected dipeptide crystals as elucidated by in situ X-ray crystallographic analysis
Authors of publication	Yamanaka, Kazuaki; Oketani, Ryusei; Mori, Yuya; Sato, Takashi; Tsuzuki, Seiji; Takahashi, Hiroki; Tsue, Hirohito
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	17
Pages of publication	2314 - 2321
a	11.2868 ± 0.0011 Å
b	11.2868 ± 0.0011 Å
c	27.13 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2993.1 ± 0.5 Å³
Cell temperature	288 ± 2 K
Ambient diffraction temperature	288 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.2396
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.0392
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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