Crystallography Open Database

Information card for entry 7200104

7200103 << 7200104 >> 7200105

Preview

Coordinates	7200104.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	7.075276 Å
b	6.685624 Å
c	5.689718 Å
α	90°
β	85.7709°
γ	90°
Cell volume	268.406 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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