Crystallography Open Database

Information card for entry 8104930

Preview

Coordinates	8104930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 N6 O2
Calculated formula	C35 H32 N6 O2
SMILES	O=C1N(/N=C/c2nc3ccccc3nc2)C2(c3c1cccc3)c1cc(c(NCC)cc1Oc1cc(NCC)c(cc21)C)C
Title of publication	Crystal structure of (E)-3′,6′-bis(ethylamino)-2-((quinoxalin-2-ylmethylene)amino)spiro[isoindoline-1,9′-xanthen]-3-one, C35H32N6O2
Authors of publication	Liu, Shuang-Shuang; Wu, Wei-Na; Wang, Yuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	231 - 233
a	10.902 ± 0.002 Å
b	12.434 ± 0.002 Å
c	13.481 ± 0.004 Å
α	102.881 ± 0.005°
β	104.935 ± 0.005°
γ	114.542 ± 0.003°
Cell volume	1488.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0906
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
274084 (current)	2022-03-29	cif/ Adding structures of 8104930 via cif-deposit CGI script.	8104930.cif