Crystallography Open Database

Information card for entry 1545822

Preview

Coordinates	1545822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H79 N8 O5
Calculated formula	C77.0006 H79.0018 N8 O5
Title of publication	Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	96 - 101
a	7.4709 ± 0.0003 Å
b	8.7326 ± 0.0003 Å
c	23.6381 ± 0.0009 Å
α	92.857 ± 0.001°
β	91.317 ± 0.001°
γ	93.293 ± 0.001°
Cell volume	1537.18 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195745 (current)	2017-04-25	cif/ Adding structures of 1545809, 1545810, 1545811, 1545812, 1545813, 1545814, 1545815, 1545816, 1545817, 1545818, 1545819, 1545820, 1545821, 1545822, 1545823, 1545824, 1545825, 1545826, 1545827, 1545828, 1545829 via cif-deposit CGI script.	1545822.cif