Crystallography Open Database

Information card for entry 7212248

Preview

Coordinates	7212248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O2
Calculated formula	C12 H18 N2 O2
SMILES	c1c(ccc(c1)O)O.C1N2CCN(C1)CC2
Title of publication	Reversible phase transition of the 1 : 1 co-crystal of 1,4-diazabicyclo-[2.2.2]octane (DABCO) and hydroquinone,
Authors of publication	Ye, Heng-Yun; Ge, Jia-Zhen; Chen, Fang; Xiong, Ren-Gen
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1705
a	11.9322 ± 0.001 Å
b	9.4337 ± 0.0009 Å
c	11.5728 ± 0.0011 Å
α	90°
β	119.001 ± 0.007°
γ	90°
Cell volume	1139.3 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
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	0.0477
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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