Crystallography Open Database

Information card for entry 7200114

7200113 << 7200114 >> 7200115

Preview

Coordinates	7200114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	?
Calculated formula	C8 H14 N2 O6
Title of publication	Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Authors of publication	Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2391 - 2399
a	5.73857 Å
b	7.70967 Å
c	6.107535 Å
α	90°
β	105.708°
γ	90°
Cell volume	260.122 Å³
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Method of determination	theoretical
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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