Crystallography Open Database

Information card for entry 2003624

2003623 << 2003624 >> 2003625

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Coordinates	2003624.cif
Original IUCr paper	HTML

Structure parameters

Formula	C52 H71 N O4
Calculated formula	C52 H71 N O4
SMILES	C[C@@H](C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)O)O.Cc1cccnc1
Title of publication	A Crystalline Inclusion Compound and Two Host Structures Containing Chiral Molecules Derived from Lactic Acid
Authors of publication	Llamas-Saiz, A. L.; Foces-Foces, C.; Weber, E.; Wimmer, C.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	7
Pages of publication	1447 - 1452
a	11.6039 ± 0.0005 Å
b	31.6071 ± 0.0019 Å
c	6.2398 ± 0.0002 Å
α	90°
β	102.22 ± 0.003°
γ	90°
Cell volume	2236.69 ± 0.18 Å³
Cell temperature	295 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.056
Goodness-of-fit parameter for significantly intense reflections	1.15
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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